05 مهر 1400
آرش خسروي

آرش خسروی

مرتبه علمی: استادیار
نشانی: دانشکده مهندسی نفت، گاز و پتروشیمی - گروه مهندسی شیمی
تحصیلات: دکترای تخصصی / مهندسی شیمی
تلفن: 09106813449
دانشکده: دانشکده مهندسی نفت، گاز و پتروشیمی

مشخصات پژوهش

عنوان The effects of partial charges and water models on water adsorption in nanostructured zeolites, application of PN-TrAz potential in parallel GCMC
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
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مجله MOLECULAR SIMULATION
شناسه DOI
پژوهشگران آرش خسروی (نفر اول) ، عبداله گلچوبی فیروزجایی (نفر دوم) ، حمید مدرس (نفر سوم) ، علی احمدزاده (نفر چهارم)

چکیده

This research presents grand canonical Monte Carlo simulations of the gas and liquid water adsorption in silicalite, a nanostructured material. The water–water interactions were described using the TIP4P and simple point charge water models. In addition, to calculate both gas and liquid water–zeolite interactions, a TrAz form of PN potential functions was carried out. However, a long-range–short-range potential function was used for water–water interactions. The framework structures were periodic, and the Ewald summation was applied for Coulombic interactions. The effects of partial charge of the framework species and the dipole moment of water on the isotherms were investigated, and it was revealed that slight changes in the framework structure or water model parameters led to significant changes in macroscopic behaviour. We discuss the possible routes to achieve quantitative agreement between simulation and experiments.